3-[3-(3-methoxyphenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanoic acid

• ChemBase ID: 191443
• Molecular Formular: C22H18O6
• Molecular Mass: 378.37472
• Monoisotopic Mass: 378.1103383
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1cc(OC)ccc1)c2)C)CCC(=O)O
• Canonical SMILES: COc1cccc(c1)c1coc2c1cc1c(c2)oc(=O)c(c1C)CCC(=O)O
• InChI: InChI=1S/C22H18O6/c1-12-15(6-7-21(23)24)22(25)28-20-10-19-17(9-16(12)20)18(11-27-19)13-4-3-5-14(8-13)26-2/h3-5,8-11H,6-7H2,1-2H3,(H,23,24)
• InChIKey: IBQJMOPQMGIECA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-methoxyphenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(3-methoxyphenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]propanoic acid

Database IDs

• PubChem SID: 164247353
• PubChem CID: 3833990

CALCULATED PROPERTIES

• Acid pKa: 4.54218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6938198
• LogD (pH = 7.4): 0.92131186
• Log P: 3.6958778
• Molar Refractivity: 101.4956 cm^3
• Polarizability: 41.416615 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds